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NCID-ZINC00393851

 MMsINC code: MMs02215048
Type: Neutral
Formula: C11H16O2
SMILES:   Oc1c(cc(cc1O)C(C)(C)C)C
InChI:   InChI=1/C11H16O2/c1-7-5-8(11(2,3)4)6-9(12)10(7)13/h5-6,12-13H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -2.84103  SlogP: 2.70372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137832  Sterimol/B1: 2.31078  Sterimol/B2: 3.50471  Sterimol/B3: 3.73991
  Sterimol/B4: 6.57894  Sterimol/L: 10.641 
 
 Surface and Volume Properties
  Accessible surface: 390.339  Positive charged surface: 263.605  Negative charged surface: 126.733  Volume: 190.375
  Hydrophobic surface: 248.945  Hydrophilic surface: 141.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.